5T64

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3NDI

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	293	20-23% PEG-3350, 100 mM MgCl2, 100 mM MOPS, 10 mM dTDP, 5 mM SAH

Crystal Properties
Matthews coefficient	Solvent content
2.22	44.61

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	Bruker Platinum 135		2015-10-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200	1.5418

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.7	87.69	98	0.075	10.7	4.2		89296

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.7	1.8	92.4		0.338	2.5	2.4

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	3NDI	1.7	30	84825	4471	98.3	0.18273	0.18072	0.22042	RANDOM	21.704

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
			-0.19		0.19

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.077
r_dihedral_angle_4_deg	19.64
r_dihedral_angle_3_deg	13.368
r_dihedral_angle_1_deg	6.399
r_long_range_B_other	6.15
r_long_range_B_refined	6.146
r_scangle_other	4.583
r_mcangle_it	3.149
r_mcangle_other	3.149
r_scbond_it	3.074

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.077
r_dihedral_angle_4_deg	19.64
r_dihedral_angle_3_deg	13.368
r_dihedral_angle_1_deg	6.399
r_long_range_B_other	6.15
r_long_range_B_refined	6.146
r_scangle_other	4.583
r_mcangle_it	3.149
r_mcangle_other	3.149
r_scbond_it	3.074
r_scbond_other	3.062
r_mcbond_it	2.258
r_mcbond_other	2.257
r_angle_refined_deg	1.712
r_angle_other_deg	0.892
r_chiral_restr	0.112
r_bond_refined_d	0.01
r_gen_planes_refined	0.008
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded